1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O2 — CID 63709089

IUPAC1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N3O2/c1-7-15-4-2-8(16-7)17-5-3-10(6-17,9(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19)
InChIKeyKLOPSSFGOUKZRB-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.63
Rot. Bonds2

About 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709089) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709089
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N3O2/c1-7-15-4-2-8(16-7)17-5-3-10(6-17,9(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19)
InChIKeyKLOPSSFGOUKZRB-UHFFFAOYSA-N
XLogP1.63
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709089) is 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nccc(N2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KLOPSSFGOUKZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-7-15-4-2-8(16-7)17-5-3-10(6-17,9(18)19)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).